N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

C27H33F3N6OS — CID 147396444

About N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (PubChem CID 147396444) has the molecular formula C27H33F3N6OS and a molecular weight of 546.66 g/mol. Its IUPAC name is N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• PubChem CID: 147396444
• Molecular Formula: C27H33F3N6OS
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• SMILES: CC(CN(C)C)NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
• InChI: InChI=1S/C27H33F3N6OS/c1-17(14-35(2)3)33-24(37)18-4-6-19(7-5-18)34-20-11-26(12-20)8-9-36(15-26)23-22-10-21(13-27(28,29)30)38-25(22)32-16-31-23/h4-7,10,16-17,20,34H,8-9,11-15H2,1-3H3,(H,33,37)
• InChIKey: DNWMOYUQGSHBHF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

The IUPAC name of N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 147396444) is N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.

What is the SMILES notation for N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

The canonical SMILES for N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is CC(CN(C)C)NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.

What is the InChIKey of N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

The InChIKey is DNWMOYUQGSHBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6OS/c1-17(14-35(2)3)33-24(37)18-4-6-19(7-5-18)34-20-11-26(12-20)8-9-36(15-26)23-22-10-21(13-27(28,29)30)38-25(22)32-16-31-23/h4-7,10,16-17,20,34H,8-9,11-15H2,1-3H3,(H,33,37).

What are the key properties of N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide has a molecular weight of 546.66 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(dimethylamino)propan-2-yl]-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is sourced from PubChem (CID 147396444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).